Chemoinformaics analysis of 2,3,6-Tri-O-methyl-D-mannose


Molecular Weight 222.237 nRot 8
Heavy Atom Molecular Weight 204.093 nRig 1
Exact Molecular Weight 222.11 nRing 0
Solubility: LogS 0.216 nHRing 0
Solubility: LogP -1.183 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 31.8443
nHD 2 BPOL 24.1337
QED 0.49
Synth 4.191
Natural Product Likeliness 1.604
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.664
HIA 0.679
CACO-2 -4.988
MDCK 0.000118713
BBB 0.149
PPB 0.246808
VDSS 0.496
FU 0.780439
CYP1A2-inh 0.006
CYP1A2-sub 0.711
CYP2c19-inh 0.009
CYP2c19-sub 0.389
CYP2c9-inh 0.001
CYP2c9-sub 0.035
CYP2d6-inh 0.003
CYP2d6-sub 0.132
CYP3a4-inh 0.007
CYP3a4-sub 0.095
CL 3.573
T12 0.695
hERG 0.106
Ames 0.21
ROA 0.013
SkinSen 0.839
Carcinogencity 0.016
EI 0.842
Respiratory 0.03
NR-Aromatase 0.39
Antiviral No
Prediction 0.844863